Inorganic and organometallic chemists — Avogadro 2.0 is for you... A new template tool lets you build octahedral, tetrahedral, and other complexes in seconds. Click to add functional groups. Avogadro also detects symmetry and displays symmetry elements #compchem #openscience #opensource

No fooling, Avogadro 2.0.0 is finally here! Rebuilt from the ground up: fast modern rendering, improved stability, designed for the next generation of molecular, biomolecule, and materials research & education. 🧪 ⚗️ avogadro.cc/install/ discuss.avogadro.cc #opensource #openscience #compchem

Our paper on the #ORCA #Python Interface OPI is published in #JCTC! pubs.acs.org/doi/full/10.... Check it out and join the OPI community. OPI on GitHub: github.com/faccts/opi OPI documentation: www.faccts.de/docs/opi/docs #FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource

Today we tackle the chemistry of B and C groups.

"Over the last few years, American tech oligarchs have become the greatest argument against their own existence. The sheer scale of their erratic behavior and political interference proves that extreme wealth concentration is a structural threat to society." -Joni Askola

Yep, I have been in 9gag for 14.28 years.

Say whatever you want, buy in Autotune times, this is so amazing to see: youtu.be/6H4rXunn0XM?...

Worked on some plugin examples for the upcoming @avogadro.cc 2.0 release. I think we're at 12 as of tonight... woudn't be surprised if we get to at least double that by the end of the month. Any requests? - electrostatics - energies / potentials - file formats - commands / builders #compchem

Me working with Claude Opus 4.6 Extended to generate some inputs #Claude

And here I am back with Grace...

Resident Evil, I played it all from the very first one. Leon is an absolute beat in #RE9. Holy moly!

Shut up Billy!

Pessoas que falam de si mesmos na terceira pessoa do singular... Que bando de esquisitos.

#compchem colleagues, Want to learn about @veloxchem.bsky.social and @viamd.bsky.social? Join us at The eChem workshop "Quantum Chemistry with Jupyter Notebooks", will take place in Marseille (France) from May 18th to May 22nd, 2026. Information & registration: echemarseille26.sciencesconf.org

Yes, I did. #QuitGPT

I share the sad news that Prof. David H. Waldeck passed away after a battle with cancer. Dave was an extraordinarily creative scientist, a devoted educator, and to all of us a friend, mentor, and leader. He will be deeply missed #chemsky #chemchat

I just received the slurm alert that my SA-CAS(20,25) has finished in 23:48:38. Yeah, right. Not even ORCA with ICECI is that fast. I have a baaaaaaad feeling.

I guess the phrase "worse than Hitler" don't apply here. #chemchat retractionwatch.com/2026/02/24/c...

In this recent paper, authors introduce a new geometrical descriptor for covalency. They use Q-Chem's EDA, a well-established descriptor for covalency, as a point of comparison for their new metric. doi.org/10.1039/D5DT... Try EDA in Q-Chem: q-chem.com/try/

CAS(20,25) with ICECI surprisingly fast.

Postdoc position in Marseille. #CompChem euraxess.ec.europa.eu/jobs/412917

My first time using F12 😑

#VISTAtalks on #CompChem 🧪 Wed 25 Feb 2026, 10:00 Buffalo / 15:00 London / 16:00 Paris / 23:00 Beijing * Pedraza-González, U Pisa: Excitation energy transfer in microbial rhodopsins * Pimentel, U California Irvine: Thermodyn. consistent coarse-graining quantum-dynamics-hub.github.io/VISTA/

#chemchat I remember when I used to be a decent Python coder. At this rate, I may be writing the last lines of code I’ll ever write. LLMs are getting so good that soon my main skill will be knowing how to spell “function.”

I see the same almost every semester: www.youtube.com/shorts/YzA27...

I just watched Frankenstein by Guilhermo del Toro. 7/10.

16th Edition of the European Symposium on Computing pi-Conjugated Compounds (CPiC), organized by Silvio Osella, CeNT, Univ. of Warsaw cpic16.cent.uw.edu.pl #CompChemSky Thanks again, Silvio, for the great organization!

Excited to share the upcoming CECAM workshop: “Accessibility, Inclusivity & Visibility in Computational Chemistry”! 📅 Apr 22–24, 2026 📍 Lyon (hybrid) 💸 Free registratration: deadline Mar 31 Join us to discuss how to make #Compchem more inclusive & accessible. Contributed talks welcome!

Obviously a lot is going on (gestures widely) Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️ #compchem

The CP2K Program Package Made Simple: pubs.acs.org/doi/full/10....

Don't forget, Q-Chem has two VWSCC workshops happening over the next 24 hours: One at 9am CET, and another at 10pm CET! Join whichever fits your timezone best. Register here: winterschool.cc

Skala community edition update: GPU4PySCF support is in ✅ That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF). Install docs are in the repo README: github.com/microsoft/sk... #DFT #PySCF #GPU #GPU4PySCF #CompChem

Don't forget about the 2026 Virtual Winter School in Computational Chemistry (VWSCC) meeting, happening next week! This is a great (free!) opportunity to learn and network, including talks and hands-on workshops! Learn more and register here: winterschool.cc #compchem

We are aiming for a release of Avogadro 2.0 on 06-Feb (06/02 😉) If you are running into bugs or problems, please report them soon! #compchem discuss.avogadro.cc

❄️ The Virtual Winter School on Computational Chemistry starts in one week! ❄️ 💻 Online and free. 📊 submit an SFP to earn a participation certificate, 🧪 Enjoy workshops by the #Q-Chem and #GROMACS teams, 🎓 Lectures by leading experts ⏰ SFP submission deadline: JAN 21st, 23:59 CET #CompChem #ChemSky

I'd like to chat with people who have applied for grad school in chem or biochem for fall 2026 for an article in C&EN (@cenmag.bsky.social) about how funding changes in the US are impacting admissions. If this is you, please fill out this form. forms.office.com/r/5xUxaqEnfX #chemsky #chemchat

The paper: iopscience.iop.org/article/10.1... #CompChem

I have put together a webapp called Q-Shape. It is a browser-based tool for quantitative coordination geometry analysis. Q-Shape has results parity with the classic SHAPE software, but aims to be much easier to use. Tests and feedback are welcome. #CompChem #ChemSky #CompChemSky

Q-Chem is thrilled to be one of the sponsors for the 2026 Virtual Winter School on Computational Chemistry! This year's schedule includes many exciting lectures and hands-on workshops, including a Q-Chem workshop. Learn more and register: winterschool.cc #compchem